1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone

C24H20N4O2S2 — CID 41060633

IUPAC1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESCOc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3ccccc23)cc1
InChIInChI=1S/C24H20N4O2S2/c1-30-17-10-8-16(9-11-17)21-13-20(22-7-4-12-31-22)27-28(21)23(29)14-32-24-18-5-2-3-6-19(18)25-15-26-24/h2-12,15,21H,13-14H2,1H3/t21-/m1/s1
InChIKeyOCEZGJQYNBANRZ-OAQYLSRUSA-N
MW460.58 g/mol
LogP5.17
Rot. Bonds6

About 1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone

1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone (PubChem CID 41060633) has the molecular formula C24H20N4O2S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
PubChem CID41060633
Molecular FormulaC24H20N4O2S2
Molecular Weight460.58 g/mol
Exact Mass460.10
IUPAC Name1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESCOc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3ccccc23)cc1
InChIInChI=1S/C24H20N4O2S2/c1-30-17-10-8-16(9-11-17)21-13-20(22-7-4-12-31-22)27-28(21)23(29)14-32-24-18-5-2-3-6-19(18)25-15-26-24/h2-12,15,21H,13-14H2,1H3/t21-/m1/s1
InChIKeyOCEZGJQYNBANRZ-OAQYLSRUSA-N
XLogP5.17
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 4011989
1-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone
CID 41060629
2-(4-chlorophenyl)sulfanyl-1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072469
2-(4-chlorophenyl)sulfanyl-1-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41072468
2-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanylpyrido[1,2-a][1,3,5]triazin-4-one
CID 92509641
5-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7462966
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 42105828
1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone
CID 4234105
1-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2953411
2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 136630447
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
CID 5270937

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone (CID 41060633) is 1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone is COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2ncnc3ccccc23)cc1.
What is the InChIKey of 1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?
The InChIKey is OCEZGJQYNBANRZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20N4O2S2/c1-30-17-10-8-16(9-11-17)21-13-20(22-7-4-12-31-22)27-28(21)23(29)14-32-24-18-5-2-3-6-19(18)25-15-26-24/h2-12,15,21H,13-14H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone?
1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone has a molecular weight of 460.58 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinazolin-4-ylsulfanylethanone is sourced from PubChem (CID 41060633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).